Compound Detail
CHEMBL42099
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CO[C@@]12C(COC(N)=O)c3c(O)c(N=C4C=CC(=O)C=C4)c(C)c(O)c3N1CC1NC12
Basic Information
| ChEMBL ID | CHEMBL42099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUTUCRPJIYGXMX-BQHYEGLBSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
0.87
ALogP
9
HBA
4
HBD
156.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 8.2 | 7.92 | 6.3 | 3 |
| L1210 CHEMBL386 | IC50 | 7.16 | 6.715 | 70.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 5.86 | nM | 8.23 | Antitumor potency on P388 leukemia cells in culture | 1906109 |
| Nucleic Acid | IC50 | = | 6.3 | nM | 8.2 | Antitumor potency on human colon WIDR cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 16.4 | nM | 7.79 | Antitumor potency on human ovarian 2780 cell lines. | 1906109 |
| Nucleic Acid | IC50 | = | 16.9 | nM | 7.77 | Antitumor potency on human breast MCF-7 cell lines. | 1906109 |
| L1210 | IC50 | = | 70.0 | nM | 7.16 | Inhibitory concentration on parentral (sensitive) L1210 leukemia cells. | 1906107 |
| L1210 | IC50 | = | 540.0 | nM | 6.27 | Inhibitory concentration on multidrug-resistant L1210 leukemia cells. | 1906107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1906109 | 10.1021/jm00111a051 | Nucleic Acid | 3 |
| 1906107 | 10.1021/jm00111a004 | L1210 | 2 |
| 1906107 | 10.1021/jm00111a004 | Unchecked | 1 |
| 1906109 | 10.1021/jm00111a051 | P388 | 1 |
| 1906109 | 10.1021/jm00111a051 | No relevant target | 1 |
| 3397999 | 10.1021/jm00403a021 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine